[2-[[4-(azepan-1-yl)phenyl]amino]-2-oxidanylidene-ethyl] 1-methylsulfonylpiperidine-4-carboxylate

Systemtic Name: [2-[[4-(azepan-1-yl)phenyl]amino]-2-oxidanylidene-ethyl] 1-methylsulfonylpiperidine-4-carboxylate Openeye Name: [2-[4-(azepan-1-yl)anilino]-2-oxo-ethyl] 1-methylsulfonylpiperidine-4-carboxylate CAS Name: 1-methylsulfonyl-4-piperidinecarboxylic acid [2-[4-(1-azepanyl)anilino]-2-oxoethyl] ester IUPAC Name: [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate Traditional Name: 1-mesylisonipecotic acid [2-[4-(azepan-1-yl)anilino]-2-keto-ethyl] ester Formula: C21H31N3O5S MolecularWeight: 437.55294

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)N1CCC(CC1)C(=O)OCC(=O)NC2=CC=C(C=C2)N3CCCCCC3

Isomeric SMILES

CS(=O)(=O)N1CCC(CC1)C(=O)OCC(=O)NC2=CC=C(C=C2)N3CCCCCC3

InChI

InChI=1S/C21H31N3O5S/c1-30(27,28)24-14-10-17(11-15-24)21(26)29-16-20(25)22-18-6-8-19(9-7-18)23-12-4-2-3-5-13-23/h6-9,17H,2-5,10-16H2,1H3,(H,22,25)